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| SMILES: | OC1(CCC2C3C(CCC12C)C1(C(CC3C(OC)=O)=CC(=O)CC1)C)CCC(=O)[O-] |
| InChI: | InChI=1/C24H34O6/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27)/p-1/t16-,17+,18-,20+,22-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.522 g/mol | logS: -3.82658 | SlogP: 2.1786 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.117052 | Sterimol/B1: 2.07673 | Sterimol/B2: 3.57102 | Sterimol/B3: 5.45744 | |||
| Sterimol/B4: 8.23955 | Sterimol/L: 17.8379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.845 | Positive charged surface: 420.498 | Negative charged surface: 215.347 | Volume: 404.875 | |||
| Hydrophobic surface: 413.077 | Hydrophilic surface: 222.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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